4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C48H62Cl2F6N8O5 — CID 167686585

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cc(O)cc(C)c1C[C@@H](CN)N(C)C.Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C24H30ClF3N4O2.C13H22N2O.C11H10ClF3N2O2/c1-14-7-18(33)8-15(2)19(14)9-17(32(3)4)13-29-21(34)10-20(22-30-11-16(25)12-31-22)23(5-6-23)24(26,27)28;1-9-5-12(16)6-10(2)13(9)7-11(8-14)15(3)4;12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15/h7-8,11-12,17,20,33H,5-6,9-10,13H2,1-4H3,(H,29,34);5-6,11,16H,7-8,14H2,1-4H3;4-5,7H,1-3H2,(H,18,19)/t17-,20?;11-;/m00./s1
InChIKeyWHQSWXBRBFNNAV-WYTGMZSUSA-N
MW1015.97 g/mol
LogP9.03
Rot. Bonds17

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167686585) has the molecular formula C48H62Cl2F6N8O5 and a molecular weight of 1015.97 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID167686585
Molecular FormulaC48H62Cl2F6N8O5
Molecular Weight1015.97 g/mol
Exact Mass1014.41
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cc(O)cc(C)c1C[C@@H](CN)N(C)C.Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C24H30ClF3N4O2.C13H22N2O.C11H10ClF3N2O2/c1-14-7-18(33)8-15(2)19(14)9-17(32(3)4)13-29-21(34)10-20(22-30-11-16(25)12-31-22)23(5-6-23)24(26,27)28;1-9-5-12(16)6-10(2)13(9)7-11(8-14)15(3)4;12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15/h7-8,11-12,17,20,33H,5-6,9-10,13H2,1-4H3,(H,29,34);5-6,11,16H,7-8,14H2,1-4H3;4-5,7H,1-3H2,(H,18,19)/t17-,20?;11-;/m00./s1
InChIKeyWHQSWXBRBFNNAV-WYTGMZSUSA-N
XLogP9.03
TPSA190.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.97
LogP ≤ 59.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167686585) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is Cc1cc(O)cc(C)c1C[C@@H](CN)N(C)C.Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is WHQSWXBRBFNNAV-WYTGMZSUSA-N. The full InChI is InChI=1S/C24H30ClF3N4O2.C13H22N2O.C11H10ClF3N2O2/c1-14-7-18(33)8-15(2)19(14)9-17(32(3)4)13-29-21(34)10-20(22-30-11-16(25)12-31-22)23(5-6-23)24(26,27)28;1-9-5-12(16)6-10(2)13(9)7-11(8-14)15(3)4;12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15/h7-8,11-12,17,20,33H,5-6,9-10,13H2,1-4H3,(H,29,34);5-6,11,16H,7-8,14H2,1-4H3;4-5,7H,1-3H2,(H,18,19)/t17-,20?;11-;/m00./s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 1015.97 g/mol, XLogP of 9.03, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-dimethylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167686585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).